Compound Detail
CHEMBL3986872
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C[C@@H]1/C=C\C(=O)[C@@H](O)[C@@H](O)C/C=C/c2cc(NCCn3ccnc3)cc(O)c2C(=O)O[C@H]1C
Basic Information
| ChEMBL ID | CHEMBL3986872 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LMYOWCIKBBBUHZ-XSVIZIDSSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
455.5
MW (Da)
2.15
ALogP
9
HBA
4
HBD
133.9
PSA (Ų)
0.52
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dual specificity mitogen-activated protein kinase kinase 1 CHEMBL3587 | IC50 | 6.92 | 6.92 | 120.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dual specificity mitogen-activated protein kinase kinase 1 | IC50 | = | 120.0 | nM | 6.92 | Inhibition of MEK1 (unknown origin) using ERK2 as substrate after 40 mins by ELI... | - |
Data from ChEMBL 36 via Core Engine